PRD_000313
Summary
| Name: | MeOSuc-Ala-Ala-Pro-boroIle |
| Formula: | C21 H37 B N4 O8 |
| Fomular weight: | 484.351 |
| Component type: | peptide-like |
| Polymer sequences: | MSU, ALA, ALA, PRO, B2I |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000184 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(1R,2R)-1-(dihydroxyboranyl)-2-methylbutyl]-L-prolinamide |
| OpenEye OEToolkits | 1.7.6 | [(1R,2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(4-methoxy-4-oxidanylidene-butanoyl)amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-2-methyl-butyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(B(O)O)C(C)CC)C1N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)OC)C)C)CCC1 |
| InChI | InChI | 1.03 | InChI=1S/C21H37BN4O8/c1-6-12(2)18(22(32)33)25-20(30)15-8-7-11-26(15)21(31)14(4)24-19(29)13(3)23-16(27)9-10-17(28)34-5/h12-15,18,32-33H,6-11H2,1-5H3,(H,23,27)(H,24,29)(H,25,30)/t12-,13+,14?,15-,18+/m1/s1 |
| InChIKey | InChI | 1.03 | KSCZZMOJVQQQJT-YHGCNDIMSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC)B(O)O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](C)NC(=O)[CH](C)NC(=O)CCC(=O)OC)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | B([C@H]([C@H](C)CC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | B(C(C(C)CC)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC)(O)O |
